4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

• ChemBase ID: 5923
• Molecular Formular: C21H13N3O4
• Molecular Mass: 371.34562
• Monoisotopic Mass: 371.09060591
• SMILES: c1(ccc(c2cc3cccnc3c(n2)c2cc(ccc2)[N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nc(cc2c1nccc2)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
• InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
• IUPAC Traditional name: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
• Synonyms: 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

Database IDs

• PubChem SID: 99444770; 160969348
• PubChem CID: 9999276

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8412194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.005398
• LogD (pH = 7.4): 1.41267
• Log P: 3.630396
• Molar Refractivity: 101.9317 cm^3
• Polarizability: 42.16202 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.95
• LOG S: -5.18
• Solubility (Water): 2.48e-03 g/l

DETAILS

DrugBank - DB08299

Drug information: experimental